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PUBCHEM-ZINC05760456

 MMsINC code: MMs03373871
Type: Neutral
Formula: C15H23NO4
SMILES:   O(CC(O)CNC(C)C)c1ccc(cc1)CCC(O)=O
InChI:   InChI=1/C15H23NO4/c1-11(2)16-9-13(17)10-20-14-6-3-12(4-7-14)5-8-15(18)19/h3-4,6-7,11,13,16-17H,5,8-10H2,1-2H3,(H,18,19)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.352 g/mol  logS: -1.56687  SlogP: 1.44147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287565  Sterimol/B1: 2.80503  Sterimol/B2: 3.54344  Sterimol/B3: 4.0142
  Sterimol/B4: 4.08085  Sterimol/L: 19.7141 
 
 Surface and Volume Properties
  Accessible surface: 580.074  Positive charged surface: 392.424  Negative charged surface: 187.65  Volume: 286.625
  Hydrophobic surface: 379.659  Hydrophilic surface: 200.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.